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Chemical ID: 7345590
Chemical ID:
7345590
Name [?]:
(4-benzhydrylpiperazin-1-yl)-(4-hexoxyphenyl)-methanethione
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=S)N2CCN(CC2)C(c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C30H36N2OS/c1-2-3-4-11-24-33-28-18-16-27(17-19-28)30(34)32-22-20-31(21-23-32)29(25-12-7-5-8-13-25)26-14-9-6-10-15-26/h5-10,12-19,29H,2-4,11,20-24H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,26,32,25,27,31,33,5,24,28,30,34,10,12,9,13,18,20,17,21,6,23,29,11,8,22,14,19,16,7,15/E:(5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/rA:34nCCCCCCOCCCCCCCSNCCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s22;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H36N2OS |
All Atoms: | 70 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.968 |
Area: | 759.548 |
Solvation: | -3.02074 |
Coulombic: | -26.2089 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 472.686 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.83 |
LogP (Chemaxon): | 7.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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